[1-(thiophen-2-yl)ethyl][(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine

• ChemBase编号: 356419
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: n1c2c(c(c(c(c2)OC)OC)OC)cc(c1c1ccccc1)CNC(c1sccc1)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC(c1cccs1)C)c(n2)c1ccccc1
• InChI: InChI=1S/C25H26N2O3S/c1-16(22-11-8-12-31-22)26-15-18-13-19-20(27-23(18)17-9-6-5-7-10-17)14-21(28-2)25(30-4)24(19)29-3/h5-14,16,26H,15H2,1-4H3
• InChIKey: JDUDVIVGEBKZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(thiophen-2-yl)ethyl][(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• IUPAC传统名: [1-(thiophen-2-yl)ethyl][(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• 别名: 1-(2-thienyl)-N-[(5,6,7-trimethoxy-2-phenyl-3-quinolinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.268199
• LogD (pH = 7.4): 3.7552745
• Log P: 5.303241
• 摩尔折射率: 123.3024 cm^3
• 极化性: 50.78342 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.92
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5